Hydrogen-induced dereconstruction of Si(111)2×1 from first-principles molecular dynamics

Francesco Ancilotto, Annabella Selloni

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37 Scopus citations


We have studied the dereconstruction of Si(111)2×1 upon hydrogen adsorption by means of first-principles total energy and molecular-dynamics calculations. We find that the (1×1) bulk-terminated surface structure becomes energetically favored over the (2×1), starting from a coverage 0.3. This is consistent with LEED results showing that the dereconstruction is completed at 0.5. A path for this conversion has been determined via direct simulation at =0.5. This has a rather low energy barrier, 0.10"0.15 eV/(surface atom), and should therefore occur with significant probability during hydrogenation of the surface.

Original languageEnglish (US)
Pages (from-to)2640-2643
Number of pages4
JournalPhysical review letters
Issue number17
StatePublished - 1992
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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